Related papers: The Joint Solvation Interaction
We discuss the simple microscopic derivation of a hydrophobic effect. Our approach is based on the standard functional representation of the partition function of interacting classical particles and subsequent passage to collective…
Stable partitioned techniques for simulating unsteady fluid-structure interaction (FSI) are known to be computationally expensive when high added-mass is involved. Multiple coupling strategies have been developed to accelerate these…
Over the past few decades, there has been a rapid improvement in computational power as well as techniques to simulate the real world phenomenon which has enabled us to understand the physics and develop new systems which outperform the…
We implement full, three-dimensional constrained mixture theory for vascular growth and remodeling into a finite element fluid-structure interaction (FSI) solver. The resulting "fluid-solid-growth" (FSG) solver allows long term,…
Flow-induced deformation of thin structures coupled with convective heat transfer has potential applications in energy harvesting and is important for understanding functioning of several biological systems. We numerically demonstrate…
Using density functional theory we calculate the density profiles of a binary solvent adsorbed around a pair of big solute particles. All species interact via repulsive Gaussian potentials. The solvent exhibits fluid-fluid phase separation…
We review a new theoretical approach to the kinetics of surfactant adsorption at fluid-fluid interfaces. It yields a more complete description of the kinetics both in the aqueous solution and at the interface, deriving all equations from a…
We calculate analytically the forces between two solvophobic solutes, considering a model system. We show that the effective interaction forces between two solvophobic solutes, mediated by the solvent, is attractive for short ranges, which…
Detecting interaction effects among predictors on the response variable is a crucial step in various applications. In this paper, we first propose a simple method for sure screening interactions (SSI). Although its computation complexity is…
We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have…
Three-field Fluid-Structure Interaction (FSI) formulations for fluid and solid are applied and compared to the standard two field-one field formulation for fluid and solid, respectively. Both formulations are applied in a non linear setting…
Interfaces are a most common motif in complex systems. To understand how the presence of interfaces affect hydrophobic phenomena, we use molecular simulations and theory to study hydration of solutes at interfaces. The solutes range in size…
We review the free energy approach to the kinetics of surfactant adsorption at fluid/fluid interfaces. The formalism is applied to several systems. For non-ionic surfactant solutions the results coincide with previous models while…
The hydrodynamic interactions of a suspension of self-propelled particles are studied using a direct numerical simulation method which simultaneously solves for the host fluid and the swimming particles. A modified version of the "Smoothed…
Thermodynamic integration (TI) offers a rigorous method for estimating free-energy differences by integrating over a sequence of interpolating conformational ensembles. However, TI calculations are computationally expensive and typically…
In this paper we develop a theory to calculate the solvent mediated interaction potential between solute particles dispersed in a solvent. The potential is a functional of the instantaneous distribution of solute particles and is expressed…
Diffusion plays a key role in microstructure evolution at multicomponent alloys: diffusion controls the kinetics of phase transformations and alloy homogenization. This study aims at developing computationally efficient approaches to…
We present a novel joint time-dependent density-functional theory for the description of solute-solvent systems in time-dependent external potentials. Starting with the exact quantum-mechanical action functional for both electrons and…
We present a model treating the kinetics of adsorption of soluble surface-active molecules at the interface between an aqueous solution and another fluid phase. The model accounts for both the diffusive transport inside the solution and the…
The fluctuations of ions in polar solvents remain poorly understood theoretically due to the complex coupling between ionic motion and solvent polarization. Indeed, while all-atom resolution can be achieved in numerical simulations,…